Pursuit of Record Breaking Energy Barriers: A Study of Magnetic Axiality in Diamide Ligated DyIII Single-Molecule Magnets

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• 作者：Katie L. M. Harriman ; Jonathan L. Brosmer ; Liviu Ungur ; Paula L. DiaconescuMuralee Murugesu
• 刊名：Journal of the American Chemical Society
• 出版年：2017
• 出版时间：February 1, 2017
• 年：2017
• 卷：139
• 期：4
• 页码：1420-1423
• 全文大小：316K
• ISSN：1520-5126

文摘

Dy^III single-ion magnets (SIMs) with strong axial donors and weak equatorial ligands are attractive model systems with which to harness the maximum magnetic anisotropy of Dy^III ions. Utilizing a rigid ferrocene diamide ligand (NN^TBS), a Dy^III SIM, (NN^TBS)DyI(THF)₂, 1-Dy (NN^TBS = fc(NHSitBuMe₂)₂, fc = 1,1′-ferrocenediyl), composed of a near linear arrangement of donor atoms, exhibits a large energy barrier to spin reversal (770.8 K) and magnetic blocking (14 K). The effects of the transverse ligands on the magnetic and electronic structure of 1-Dy were investigated through ab initio methods, eliciting significant magnetic axiality, even in the fourth Kramers doublet, thus demonstrating the potential of rigid diamide ligands in the design of new SIMs with defined magnetic axiality.